LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0 -59.815159 0) to (48.838873 59.815159 9.9006756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0212309 5.7357002 6.6004504 Created 1751 atoms using lattice units in orthogonal box = (0 -59.815159 0) to (48.838873 59.815159 9.9006756) create_atoms CPU = 0.006 seconds 1751 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0212309 5.7357002 6.6004504 Created 1759 atoms using lattice units in orthogonal box = (0 -59.815159 0) to (48.838873 59.815159 9.9006756) create_atoms CPU = 0.006 seconds 1759 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 17 40 4 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 3488 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_332211522050_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 17 40 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.217 | 5.217 | 5.217 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10996.557 0 -10996.557 24570.141 72 0 -11718.677 0 -11718.677 1697.085 Loop time of 13.866 on 1 procs for 72 steps with 3488 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10996.5569898744 -11718.6680938647 -11718.6774128088 Force two-norm initial, final = 547.41445 2.3971234 Force max component initial, final = 93.021557 0.39126904 Final line search alpha, max atom move = 0.10425948 0.040793505 Iterations, force evaluations = 72 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.688 | 13.688 | 13.688 | 0.0 | 98.72 Neigh | 0.10702 | 0.10702 | 0.10702 | 0.0 | 0.77 Comm | 0.024803 | 0.024803 | 0.024803 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04597 | | | 0.33 Nlocal: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7213 ave 7213 max 7213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187218 ave 187218 max 187218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187218 Ave neighs/atom = 53.674885 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 17 40 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.217 | 5.217 | 5.217 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -11718.677 0 -11718.677 1697.085 57845.785 76 0 -11718.919 0 -11718.919 -319.95197 57985.491 Loop time of 0.656761 on 1 procs for 4 steps with 3488 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11718.6774128088 -11718.9073037475 -11718.9189507676 Force two-norm initial, final = 142.47916 22.10719 Force max component initial, final = 138.55903 15.685901 Final line search alpha, max atom move = 3.7980182e-05 0.00059575337 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64981 | 0.64981 | 0.64981 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005929 | | | 0.90 Nlocal: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187210 ave 187210 max 187210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187210 Ave neighs/atom = 53.672592 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 17 41 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.475 | 5.475 | 5.475 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11718.919 0 -11718.919 -319.95197 Loop time of 6.515e-06 on 1 procs for 0 steps with 3488 atoms 260.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.515e-06 | | |100.00 Nlocal: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7208 ave 7208 max 7208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187182 ave 187182 max 187182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187182 Ave neighs/atom = 53.664564 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 17 41 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.475 | 5.475 | 5.475 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -11718.919 -11718.919 48.798083 120.09031 9.8948363 -319.95197 -319.95197 -406.35573 -120.34426 -433.15592 2.5264523 2041.0448 Loop time of 7.828e-06 on 1 procs for 0 steps with 3488 atoms 268.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.828e-06 | | |100.00 Nlocal: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7208 ave 7208 max 7208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93591 ave 93591 max 93591 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187182 ave 187182 max 187182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187182 Ave neighs/atom = 53.664564 Neighbor list builds = 0 Dangerous builds = 0 3488 -11718.9189507676 eV 2.52645229454451 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15